GENERAL INFO

Title: 000206756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -696.216407057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7932 1.2450 -0.2342 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2878 -102.5454 -94.3562 -5.6268 -1.0631 1.7696

JOB |

Energies

Energy Value Units
SCF Done: -696.216441129 Eh
Zero-point correction 0.332740 Eh
Thermal correction to Energy 0.348657 Eh
Thermal correction to Enthalpy 0.349602 Eh
Thermal correction to Gibbs Free Energy 0.287938 Eh
Sum of electronic and zero-point Energies -695.883702 Eh
Sum of electronic and thermal Energies -695.867784 Eh
Sum of electronic and thermal Enthalpies -695.866839 Eh
Sum of electronic and thermal Free Energies -695.928503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8196 -1.2318 0.2130 1.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6109 -102.2190 -94.2706 5.6878 1.0974 1.6800

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